TRANS-ASARONE

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Synonyms
UNII DQY9PNE5FK
Source Gaulton A, Kale N, van Westen GJ, Bellis LJ, Bento AP, Davies M, Hersey A, Papadatos G, Forster M, Wege P, Overington JP. A large-scale crop protection bioassay data set. Sci Data. 2015 Jul 7;2:150032. Read more ...

Structure

InChI Key RKFAZBXYICVSKP-AATRIKPKSA-N
Smiles COc1cc(OC)c(\C=C\C)cc1OC
InChI
InChI=1S/C12H16O3/c1-5-6-9-7-11(14-3)12(15-4)8-10(9)13-2/h5-8H,1-4H3/b6-5+

Physicochemical Descriptors

Property Name Value
Molecular Formula C12H16O3
Molecular Weight 208.25
AlogP 2.73
Hydrogen Bond Acceptor 3.0
Hydrogen Bond Donor 0.0
Number of Rotational Bond 4.0
Polar Surface Area 27.69
Molecular species None
Aromatic Rings 1.0
Heavy Atoms 15.0
Assay Description Organism Bioactivity Reference
Nematicidal activity against Bursaphelenchus xylophilus assessed as nematode mortality at 2 mg/mL measured 24 hr post dose by microscopy Bursaphelenchus xylophilus 12.1 %
Antimicrobial activity against Staphylococcus epidermidis at 100 ug/ml after 72 hr Staphylococcus epidermidis None
Antimicrobial activity against Staphylococcus aureus at 100 ug/ml after 72 hr Staphylococcus aureus None
Antimicrobial activity against Escherichia coli at 100 ug/ml after 72 hr Escherichia coli None
Antimicrobial activity against Fusarium oxysporum at 100 ug/ml after 72 hr Fusarium oxysporum None
Antimicrobial activity against Aspergillus parasiticus at 100 ug/ml after 72 hr Aspergillus parasiticus None
Antimicrobial activity against Aspergillus flavus at 100 ug/ml after 72 hr Aspergillus flavus None
Antimicrobial activity against Candida albicans at 100 ug/ml after 72 hr Candida albicans 6.0 mm
Antifeedant activity against Manduca sexta at 100 ug/ml after 6 days Manduca sexta 79.0 %
Antifeedant activity against Heliothis virescens (tobacco budworm) at 100 ug/ml after 6 days Heliothis virescens 96.0 %
Antifeedant activity against Helicoverpa zea (corn earworm) at 100 ug/ml after 6 days Helicoverpa zea 97.0 %
Mosquitocidal activity against fourth-instar larvae of Aedes aegypti assessed as mortality at 100 ug/ml after 24 hr Aedes aegypti 43.0 %
Mosquitocidal activity against fourth-instar larvae of Aedes aegypti assessed as mortality at 200 ug/ml after 24 hr Aedes aegypti 100.0 %
Mosquitocidal activity against fourth-instar larvae of Aedes aegypti assessed as mortality after 24 hr Aedes aegypti None
Nematicidal activity against Panagrellus redivivus assessed as mortality at 100 ug/ml after 24 hr by microscopic analysis Panagrellus redivivus 100.0 %
Nematicidal activity against Caenorhabditis elegans assessed as mortality at 100 ug/ml after 24 hr by microscopic analysis Caenorhabditis elegans 100.0 %
Antimicrobial activity against Pichia kudriavzevii at 100 ug/ml after 72 hr Pichia kudriavzevii 7.0 mm
Antimicrobial activity against Candida parapsilosis at 100 ug/ml after 72 hr Candida parapsilosis 6.0 mm
Antimicrobial activity against Trichophyton rubrum MTCC 296 assessed as growth inhibition after 5 days by broth microdilution method Trichophyton rubrum 600000.0 nM
Antimicrobial activity against Aspergillus sydowii MTCC 4335 assessed as growth inhibition after 5 days by broth microdilution method Aspergillus sydowii 2400000.0 nM
Antimicrobial activity against Aspergillus parasiticus MTCC 2797 assessed as growth inhibition after 5 days by broth microdilution method Aspergillus parasiticus 1200000.0 nM
Antimicrobial activity against Aspergillus niger MTCC 404 assessed as growth inhibition after 5 days by broth microdilution method Aspergillus niger 4800000.0 nM
Antimicrobial activity against Pichia kudriavzevii MTCC 231 assessed as growth inhibition after 24 hr by broth microdilution method Pichia kudriavzevii 1200000.0 nM
Antimicrobial activity against Candida albicans MTCC 3017 assessed as growth inhibition after 24 hr by broth microdilution method Candida albicans 600000.0 nM
Antimicrobial activity against Enterobacter cloacae MTCC 509 assessed as growth inhibition after 24 hr by broth microdilution method Enterobacter cloacae 9600000.0 nM
Antimicrobial activity against Pseudomonas aeruginosa MTCC 424 assessed as growth inhibition after 24 hr by broth microdilution method Pseudomonas aeruginosa None
Antimicrobial activity against Klebsiella pneumoniae MTCC 109 assessed as growth inhibition after 24 hr by broth microdilution method Klebsiella pneumoniae None
Antimicrobial activity against Escherichia coli MTCC 43 assessed as growth inhibition after 24 hr by broth microdilution method Escherichia coli None
Antimicrobial activity against Burkholderia cepacia MTCC 438 assessed as growth inhibition after 24 hr by broth microdilution method Burkholderia cepacia None
Antimicrobial activity against Micrococcus luteus MTCC 2470 assessed as growth inhibition after 24 hr by broth microdilution method Micrococcus luteus None
Antimicrobial activity against Bacillus subtilis MTCC 121 assessed as growth inhibition after 24 hr by broth microdilution method Bacillus subtilis None
Antimicrobial activity against Staphylococcus aureus MTCC 3160 assessed as growth inhibition after 24 hr by broth microdilution method Staphylococcus aureus None

Cross References

Resources Reference
ChEMBL CHEMBL333306
FDA SRS DQY9PNE5FK
PubChem 636822
SureChEMBL SCHEMBL528746
ZINC ZINC00056550
CONTENTS